PubChemLite - Lentinellic acid (C18H20O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC(=O)C1=C3C=C(C(=O)O[C@H]3[C@H]4[C@@H]2CC(C4)(C)C)C(=O)O

InChI

InChI=1S/C18H20O5/c1-17(2)5-10-11(6-17)18(3)7-12(19)13(18)8-4-9(15(20)21)16(22)23-14(8)10/h4,10-11,14H,5-7H2,1-3H3,(H,20,21)/t10-,11+,14-,18-/m1/s1

InChIKey

JMNIXMWRRYDXON-MSNRECKUSA-N

Compound name

(5R,6S,10R,11S)-5,8,8-trimethyl-3,13-dioxo-12-oxatetracyclo[9.4.0.02,5.06,10]pentadeca-1,14-diene-14-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	317.13835	168.4
[M+Na]+	339.12029	176.2
[M-H]-	315.12379	174.1
[M+NH4]+	334.16489	183.6
[M+K]+	355.09423	176.3
[M+H-H2O]+	299.12833	160.6
[M+HCOO]-	361.12927	180.0
[M+CH3COO]-	375.14492	210.8
[M+Na-2H]-	337.10574	170.7
[M]+	316.13052	178.6
[M]-	316.13162	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.13835

168.4

[M+Na]+

339.12029

176.2

[M-H]-

315.12379

174.1

[M+NH4]+

334.16489

183.6

[M+K]+

355.09423

176.3

[M+H-H2O]+

299.12833

160.6

[M+HCOO]-

361.12927

180.0

[M+CH3COO]-

375.14492

210.8

[M+Na-2H]-

337.10574

170.7

[M]+

316.13052

178.6

[M]-

316.13162

178.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Lentinellic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe